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ID: ALA1705242
Max Phase: Preclinical
Molecular Formula: C28H26N2O4
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccc(C)cc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
Standard InChI: InChI=1S/C28H26N2O4/c1-16-9-11-19-22(13-16)29-27(32)28(2)24(17-7-5-4-6-8-17)21-15-34-23-14-18(33-3)10-12-20(23)25(21)30(28)26(19)31/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
Standard InChI Key: YKJINNYTZAELAX-PUWQJRQGSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 454.53Molecular Weight (Monoisotopic): 454.1893AlogP: 4.70#Rotatable Bonds: 2Polar Surface Area: 67.87Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.30CX Basic pKa: CX LogP: 4.88CX LogD: 4.88Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.61Np Likeness Score: 0.31
References 1. PubChem BioAssay data set,
